CID 2898322

406915-74-0

Structural Information

Molecular Formula
C19H18Cl3N3O2S
SMILES
CC1=CC=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C19H18Cl3N3O2S/c1-11-5-3-4-6-15(11)16(27)24-17(19(20,21)22)25-18(28)23-14-9-7-13(8-10-14)12(2)26/h3-10,17H,1-2H3,(H,24,27)(H2,23,25,28)
InChIKey
XCPVEFPIHLHARR-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.01852 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.02580 199.6
[M+Na]+ 480.00774 204.1
[M-H]- 456.01124 204.5
[M+NH4]+ 475.05234 209.4
[M+K]+ 495.98168 197.3
[M+H-H2O]+ 440.01578 194.7
[M+HCOO]- 502.01672 201.2
[M+CH3COO]- 516.03237 232.2
[M+Na-2H]- 477.99319 197.8
[M]+ 457.01797 203.3
[M]- 457.01907 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.